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| SMILES: | S(CC1[NH2+]C(C(O)C1[O-])c1c2NC=NC(=O)c2[nH]c1)C |
| InChI: | InChI=1/C12H15N4O3S/c1-20-3-6-10(17)11(18)8(16-6)5-2-13-9-7(5)14-4-15-12(9)19/h2,4,6,8,10-11,13,16,18H,3H2,1H3,(H,14,15,19)/q-1/p+1/t6-,8+,10-,11+/m1/s1 |
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Potential Energy Epot(MMFF94)=10.7552 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 296.351 g/mol | logS: -1.20714 | SlogP: -0.7861 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.121034 | Sterimol/B1: 2.36657 | Sterimol/B2: 2.74685 | Sterimol/B3: 4.69275 | |||
| Sterimol/B4: 7.15047 | Sterimol/L: 13.8595 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 487.976 | Positive charged surface: 301.979 | Negative charged surface: 185.997 | Volume: 256.375 | |||
| Hydrophobic surface: 220.602 | Hydrophilic surface: 267.374 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 1 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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